void p3dp_print_atom_quartet_info
(int iw, int l, int k, int j, int i, int lrank, int krank, int jrank, int irank)
{
double dxkj[4], dxij[4], angle, normal[4], dxlk[4], dxjk[4], dihedral;
double sl[3], sk[3], sj[3], si[3];
p3dp_s(sl, l, lrank);
p3dp_s(sk, k, krank);
p3dp_s(sj, j, jrank);
p3dp_s(si, i, irank);
angle = p3dp_atom_triplet_s(sk, sj, si, dxkj, dxij);
print_atom_pair_info_s(iw, i, j, irank, jrank, si, sj);
if (IS_MANAGER)
printf ("bond angle = %g degrees.\n", RADIAN_TO_DEGREE(angle));
print_atom_pair_info_s(iw, k, j, krank, jrank, sk, sj);
V3CROSS (dxkj, dxij, normal);
normal[3] = V3LENGTH2 (normal);
angle = p3dp_atom_triplet_s(sl, sk, sj, dxlk, dxjk);
if (IS_MANAGER)
printf ("bond angle = %g degrees.\n", RADIAN_TO_DEGREE(angle));
print_atom_pair_info_s(iw, l, k, lrank, krank, sl, sk);
/* right-handed helix gives positive dihedral angle */
if ( (normal[3]>0) && (dxlk[3]>0) )
dihedral = acos( V3DOT(normal,dxlk)/sqrt(normal[3])/sqrt(dxlk[3]) ) -
PI / 2;
else dihedral = 0;
if (IS_MANAGER)
printf ("dihedral angle = %g degrees.\n", RADIAN_TO_DEGREE(dihedral));
return;
}
/* dxkj[], dxij[] and the bond angle in radian [0,pi] */
double atom_triplet (int k, int j, int i, double dxkj[4], double dxij[4])
{
atom_pair (k, j, dxkj);
atom_pair (i, j, dxij);
if ( (dxkj[3]>0) && (dxij[3]>0) )
return( acos( V3DOT(dxkj, dxij) / sqrt(dxkj[3]) / sqrt(dxij[3]) ) );
else return (0);
} /* end atom_triplet_angle() */
double p3dp_atom_triplet_s
(double *sk, double *sj, double *si, double dxkj[4], double dxij[4])
{
p3dp_atom_pair_s(sk, sj, dxkj);
p3dp_atom_pair_s(si, sj, dxij);
if ( (dxkj[3]>0) && (dxij[3]>0) )
return( acos( V3DOT(dxkj, dxij) / sqrt(dxkj[3]) / sqrt(dxij[3]) ) );
else return (0);
}
/* use pointer device to translate the viewport */
bool pointer_translate (int iw, int to_x, int to_y)
{
double z, tmp[3];
if (n[iw].anchor >= 0) V3SUB (B->BALL[n[iw].anchor].x, AX_3D[iw].x, tmp);
else V3SUB (n[iw].hook, AX_3D[iw].x, tmp);
z = V3DOT (AX_3D[iw].V[2], tmp);
tmp[0] = (n[iw].lx - to_x) / AX_3D[iw].k * z;
V3ADDmuL (tmp[0], AX_3D[iw].V[0], AX_3D[iw].x);
tmp[1] = (n[iw].ly - to_y) / AX_3D[iw].k * z;
V3ADDmuL (tmp[1], AX_3D[iw].V[1], AX_3D[iw].x);
n[iw].lx = to_x;
n[iw].ly = to_y;
return (TRUE);
} /* end pointer_translate() */
void print_atom_quartet_info (int iw, int l, int k, int j, int i)
{
double dxkj[4], dxij[4], angle, normal[4], dxlk[4], dxjk[4], dihedral;
angle = atom_triplet (k, j, i, dxkj, dxij);
print_atom_pair_info (iw, i, j);
printf ("bond angle = %g degrees.\n", RADIAN_TO_DEGREE(angle));
print_atom_pair_info (iw, k, j);
V3CROSS (dxkj, dxij, normal);
normal[3] = V3LENGTH2 (normal);
angle = atom_triplet (l, k, j, dxlk, dxjk);
printf ("bond angle = %g degrees.\n", RADIAN_TO_DEGREE(angle));
print_atom_pair_info (iw, l, k);
/* right-handed helix gives positive dihedral angle */
if ( (normal[3]>0) && (dxlk[3]>0) )
dihedral = acos( V3DOT(normal,dxlk)/sqrt(normal[3])/sqrt(dxlk[3]) ) -
PI / 2;
else dihedral = 0;
printf ("dihedral angle = %g degrees.\n", RADIAN_TO_DEGREE(dihedral));
return;
} /* end print_atom_quartet_info() */
/* use pointer device to shift the crystal */
bool pointer_grab_xtal_shift (int iw, int to_x, int to_y)
{
double z, tmp[3];
if (!n[iw].xtal_mode)
{
printf ("Crystal translation is only available under Xtal mode.\n");
return(FALSE);
}
if ((n[iw].lx == to_x) && (n[iw].ly == to_y)) return (FALSE);
if (n[iw].anchor >= 0)
V3SUB (B->BALL[n[iw].anchor].x, AX_3D[iw].x, tmp);
else V3SUB (n[iw].hook, AX_3D[iw].x, tmp);
z = V3DOT (AX_3D[iw].V[2], tmp);
tmp[0] = (n[iw].lx - to_x) / AX_3D[iw].k * z;
V3ADDmuL (tmp[0], AX_3D[iw].V[0], n[iw].xtal_origin);
tmp[1] = (n[iw].ly - to_y) / AX_3D[iw].k * z;
V3ADDmuL (tmp[1], AX_3D[iw].V[1], n[iw].xtal_origin);
n[iw].lx = to_x;
n[iw].ly = to_y;
atom_xtal_origin (n[iw].xtal_origin);
if (n[iw].bond_mode) bond_xtal_origin_update (iw);
else n[iw].bond_xtal_origin_need_update = TRUE;
return (TRUE);
} /* end pointer_grab_xtal_shift() */